4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C26H19F3N8O2S2 — CID 19416822

About 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19416822) has the molecular formula C26H19F3N8O2S2 and a molecular weight of 596.62 g/mol. Its IUPAC name is 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19416822
• Molecular Formula: C26H19F3N8O2S2
• Molecular Weight: 596.62 g/mol
• Exact Mass: 596.10
• IUPAC Name: 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1cc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4cnn5c(-c6cccs6)ccnc45)c23)c(C)n1
• InChI: InChI=1S/C26H19F3N8O2S2/c1-3-36-11-15(12(2)35-36)13-9-18(26(27,28)29)33-25-19(13)20(21(41-25)22(30)38)34-24(39)14-10-32-37-16(6-7-31-23(14)37)17-5-4-8-40-17/h4-11H,3H2,1-2H3,(H2,30,38)(H,34,39)
• InChIKey: JPBGYITWEAKHDT-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 133.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.62
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19416822) is 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4cnn5c(-c6cccs6)ccnc45)c23)c(C)n1.

What is the InChIKey of 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is JPBGYITWEAKHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N8O2S2/c1-3-36-11-15(12(2)35-36)13-9-18(26(27,28)29)33-25-19(13)20(21(41-25)22(30)38)34-24(39)14-10-32-37-16(6-7-31-23(14)37)17-5-4-8-40-17/h4-11H,3H2,1-2H3,(H2,30,38)(H,34,39).

What are the key properties of 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 596.62 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19416822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).